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  1. Third-Parties
  2. MatprojStructure
  3. mp-541023

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-541023
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 5
  • Element list: ['Ca', 'Fe', 'Si', 'H', 'O']
  • Chemical System: Ca-Fe-H-O-Si
  • Density: 3.910314098886322
  • Atomic Density: 0.09216922622723864
  • Unit Cell Volume: 694.3749298948348
  • Molar Volume: 6.533786825065356
  • Full Formula: Ca4 Fe12 Si8 H4 O36
  • Reduced Formula: CaFe3Si2HO9
  • Formula Anonymous: ABC2D3E9
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -502.05514296
  • Final energy per atom: -7.84461160875
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.